CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103924 (4042)

Formula C₂₅H₂₄FN₃O₄S

MW 481.54

InChIKey UIUFCUWHIMSZEG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 5.2336

PSA 109.67

MR 126.982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.0825

PM7_Total_Energy_ev -5776.31935

PM7_Electronic_Energy_ev -53267.3948

PM7_Dipole_Debye 7.58426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 411.99

PM7_COSMO_Volue_cubic_ang 569.72

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.7458000556861775

OPENEYE_Name 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(4-pyridylmethyl)indol-5-yl]propanoic acid

SMILES c1cc2c(cc1CCC(=O)O)c(cn2CCNS(=O)(=O)c3ccc(cc3)F)Cc4ccncc4

Canonical_SMILES OC(=O)CCc1ccc2c(c1)c(Cc1ccncc1)cn2CCNS(=O)(=O)c1ccc(cc1)F

InChI 1/C25H24FN3O4S/c26-21-3-5-22(6-4-21)34(32,33)28-13-14-29-17-20(15-19-9-11-27-12-10-19)23-16-18(1-7-24(23)29)2-8-25(30)31/h1,3-7,9-12,16-17,28H,2,8,13-15H2,(H,30,31)/f/h30H

InChI_3D 1S/C25H24FN3O4S/c26-21-3-5-22(6-4-21)34(32,33)28-13-14-29-17-20(15-19-9-11-27-12-10-19)23-16-18(1-7-24(23)29)2-8-25(30)31/h1,3-7,9-12,16-17,28H,2,8,13-15H2,(H,30,31)

AuxInfo 1/1/N:1,22,3,4,5,6,2,23,7,8,10,11,25,24,21,9,12,14,15,16,18,19,13,17,20,33,26,28,27,29,32,30,31,34/E:(3,4)(5,6)(9,10)(11,12)(30,31)(32,33)/F:1,22,3,4,5,6,2,23,7,8,10,11,25,24,21,9,12,14,15,16,18,19,13,17,20,33,26,28,27,32,29,30,31,34/E:(3,4)(5,6)(9,10)(11,12)(32,33)/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;;s9;s1d9;s7d8;d12s13;s2d13;s3d4;s5d6;;s15s16;s14;s20s22;;s24;s10d11;s12s17s24;s25;d20;;;s20;s18;s19s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s32;/rC:0,1.0058,0;.868,1.5138,0;1.9149,7.3611,0;.6255,6.2002,0;2.5875,6.6141,0;1.2981,5.4532,0;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;3.2858,.5023,0;1.736,-.0012,0;;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;.9373,7.1504,0;2.2825,5.6564,0;-2.5959,-1.5038,0;3.0028,-1.2636,0;-.8653,-.5013,0;-1.7306,-1.0025,0;3.0028,2.268,0;3.3118,3.219,0;3.9329,-4.1267,0;2.6938,1.3169,0;3.6208,4.1701,0;-3.4627,-1.005,0;3.6948,5.5824,0;2.2085,4.2441,0;-2.5945,-2.5038,0;.2682,7.8935,0;2.9517,4.9132,0;-.4337,1.2545,0;.868,2.0138,0;2.0687,7.8369,0;.1363,6.0969,0;3.0763,6.7195,0;1.1422,4.9781,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;4.1099,4.274,0;-3.0271,-2.7544,0;

Duplicates CHEMBL103924

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103924.sdf

Formula	C₂₅H₂₄FN₃O₄S
MW	481.54
InChIKey	UIUFCUWHIMSZEG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	5.2336
PSA	109.67
MR	126.982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.0825
PM7_Total_Energy_ev	-5776.31935
PM7_Electronic_Energy_ev	-53267.3948
PM7_Dipole_Debye	7.58426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	411.99
PM7_COSMO_Volue_cubic_ang	569.72
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.7458000556861775
OPENEYE_Name	3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-(4-pyridylmethyl)indol-5-yl]propanoic acid
SMILES	c1cc2c(cc1CCC(=O)O)c(cn2CCNS(=O)(=O)c3ccc(cc3)F)Cc4ccncc4
Canonical_SMILES	OC(=O)CCc1ccc2c(c1)c(Cc1ccncc1)cn2CCNS(=O)(=O)c1ccc(cc1)F
InChI	1/C25H24FN3O4S/c26-21-3-5-22(6-4-21)34(32,33)28-13-14-29-17-20(15-19-9-11-27-12-10-19)23-16-18(1-7-24(23)29)2-8-25(30)31/h1,3-7,9-12,16-17,28H,2,8,13-15H2,(H,30,31)/f/h30H
InChI_3D	1S/C25H24FN3O4S/c26-21-3-5-22(6-4-21)34(32,33)28-13-14-29-17-20(15-19-9-11-27-12-10-19)23-16-18(1-7-24(23)29)2-8-25(30)31/h1,3-7,9-12,16-17,28H,2,8,13-15H2,(H,30,31)
AuxInfo	1/1/N:1,22,3,4,5,6,2,23,7,8,10,11,25,24,21,9,12,14,15,16,18,19,13,17,20,33,26,28,27,29,32,30,31,34/E:(3,4)(5,6)(9,10)(11,12)(30,31)(32,33)/F:1,22,3,4,5,6,2,23,7,8,10,11,25,24,21,9,12,14,15,16,18,19,13,17,20,33,26,28,27,32,29,30,31,34/E:(3,4)(5,6)(9,10)(11,12)(32,33)/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;;s9;s1d9;s7d8;d12s13;s2d13;s3d4;s5d6;;s15s16;s14;s20s22;;s24;s10d11;s12s17s24;s25;d20;;;s20;s18;s19s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s32;/rC:0,1.0058,0;.868,1.5138,0;1.9149,7.3611,0;.6255,6.2002,0;2.5875,6.6141,0;1.2981,5.4532,0;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;3.2858,.5023,0;1.736,-.0012,0;;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;.9373,7.1504,0;2.2825,5.6564,0;-2.5959,-1.5038,0;3.0028,-1.2636,0;-.8653,-.5013,0;-1.7306,-1.0025,0;3.0028,2.268,0;3.3118,3.219,0;3.9329,-4.1267,0;2.6938,1.3169,0;3.6208,4.1701,0;-3.4627,-1.005,0;3.6948,5.5824,0;2.2085,4.2441,0;-2.5945,-2.5038,0;.2682,7.8935,0;2.9517,4.9132,0;-.4337,1.2545,0;.868,2.0138,0;2.0687,7.8369,0;.1363,6.0969,0;3.0763,6.7195,0;1.1422,4.9781,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;4.1099,4.274,0;-3.0271,-2.7544,0;
Duplicates	CHEMBL103924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103924.sdf